Methylcyclohexane and methyl methacrylate sensing studies using ?-arsenene nanoribbon - A first-principles investigation

In the recent decade, elemental low-dimensional materials are focussed among researchers. In the current work, we used zigzag gamma-arsenene nanoribbon (gamma-AsNR) as a chemical sensor. Initially, gamma-AsNR geometrical stability is established by formation energy. The band structure calculation reveals a bandgap of 1.127 eV. Besides, methylcyclohexane and methyl methacrylate are allowed to get adsorbed on gamma-AsNR. The scope of adsorption energy (-0.019 eV to-0.738 eV) shows that methylcyclohexane and methyl methacrylate are physisorbed on gamma-AsNR. Also, the changes in the electronic properties of gamma-AsNR are observed by the results obtained based on electron density difference, charge transfer, band structure, and PDOS spectrum. Furthermore, the I-V charac-teristics show the disparity in the current owing to the adsorption of methylcyclohexane and methyl methac-rylate. The findings support that gamma-AsNR can be deployed for the detection of methylcyclohexane and methyl methacrylate emitted from the rubber footwear industries.

Automated summary

In this study, zigzag gamma-arsenene nanoribbon was used as a chemical sensor to detect the emissions of methylcyclohexane and methyl methacrylate from rubber footwear industries. The adsorption of the two molecules was observed through changes in adsorption energy and electronic properties of the nanoribbon.